Task 38583780
| Name | PFKFB3_A09_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND8294_0 |
| Workunit | 31547822 |
| Created | 14 Dec 2025, 16:32:45 UTC |
| Sent | 14 Dec 2025, 16:32:51 UTC |
| Report deadline | 19 Dec 2025, 16:32:51 UTC |
| Received | 18 Dec 2025, 6:08:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646868 |
| Run time | 12 hours 44 min 56 sec |
| CPU time | 12 hours 44 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 759.83 MB |
| Peak swap size | 5.47 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:37:59 (17172): wrapper (7.9.26016): starting
19:37:59 (17172): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
19:38:01 (17172): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:38:01 (17172): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'E:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'E:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
08:13:49 (15016): wrapper (7.9.26016): starting
08:13:49 (15016): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\ProgramData\BOINC\slots\0\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:28:29 (15016): C:/Windows/system32/cmd.exe exited; CPU time 36883.812500
18:28:29 (15016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 524504774 bytes.
Dumping objects ->
{1548} normal block at 0x000001DB0D8B34A0, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001DB0D8B3430, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x000001DB0D8B3510, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1515} normal block at 0x000001DB0D8B33C0, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1504} normal block at 0x000001DB0D8B3580, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1473} normal block at 0x000001DB0D89F1D0, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1460} normal block at 0x000001DB0D8B5A60, 8 bytes long.
Data: < > 00 00 E6 0D DB 01 00 00
{304} normal block at 0x000001DB0D8B5470, 8 bytes long.
Data: < c > F0 63 8B 0D DB 01 00 00
{295} normal block at 0x000001DB0D8A7A30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001DB0D8B5EC0, 16 bytes long.
Data: < b > F8 62 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DB0D8B5DD0, 16 bytes long.
Data: < b > D0 62 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DB0D8AF690, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001DB0D8B56F0, 16 bytes long.
Data: < b > A8 62 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DB0D8B5880, 16 bytes long.
Data: < b > 80 62 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DB0D8B56A0, 16 bytes long.
Data: <Xb > 58 62 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DB0D8B5290, 16 bytes long.
Data: <0b > 30 62 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DB0D8B3AC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001DB0D8B58D0, 16 bytes long.
Data: < > C8 E5 89 0D DB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DB0D8AF6F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001DB0D8B5CE0, 16 bytes long.
Data: < > A0 E5 89 0D DB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DB0D8B5150, 16 bytes long.
Data: <x > 78 E5 89 0D DB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DB0D8B51F0, 16 bytes long.
Data: <P > 50 E5 89 0D DB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DB0D8B5BF0, 16 bytes long.
Data: <( > 28 E5 89 0D DB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DB0D8B53D0, 16 bytes long.
Data: < > 00 E5 89 0D DB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DB0D8B5B00, 16 bytes long.
Data: < > D8 E4 89 0D DB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DB0D8AF150, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001DB0D8B5C90, 16 bytes long.
Data: < > B0 E4 89 0D DB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DB0D89E4B0, 320 bytes long.
Data: < \ P > 90 5C 8B 0D DB 01 00 00 50 F1 8A 0D DB 01 00 00
{274} normal block at 0x000001DB0D8B5060, 16 bytes long.
Data: < b > 10 62 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DB0D8B5920, 16 bytes long.
Data: < a > E8 61 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DB0D8AF510, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001DB0D8B5C40, 16 bytes long.
Data: < a > C0 61 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DB0D8AF630, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001DB0D8B5380, 16 bytes long.
Data: < a > 08 61 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DB0D8B59C0, 16 bytes long.
Data: < ` > E0 60 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DB0D8B5830, 16 bytes long.
Data: < ` > B8 60 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DB0D8B5BA0, 16 bytes long.
Data: < ` > 90 60 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DB0D8B5E70, 16 bytes long.
Data: <h` > 68 60 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DB0D8B5790, 16 bytes long.
Data: <@` > 40 60 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DB0D8B5E20, 16 bytes long.
Data: < 9 > E0 39 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DB0D8B39E0, 40 bytes long.
Data: < ^ > 20 5E 8B 0D DB 01 00 00 D0 F1 89 0D DB 01 00 00
{260} normal block at 0x000001DB0D8B57E0, 16 bytes long.
Data: < ` > 20 60 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DB0D8B5650, 16 bytes long.
Data: < _ > F8 5F 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DB0D8AF570, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001DB0D8B5240, 16 bytes long.
Data: < _ > D0 5F 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DB0D8B5FD0, 992 bytes long.
Data: <@R p > 40 52 8B 0D DB 01 00 00 70 F5 8A 0D DB 01 00 00
{92} normal block at 0x000001DB0D8AF3F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001DB0D8AC8B0, 16 bytes long.
Data: <P: > 50 3A 8B 0D DB 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001DB0D8B3A50, 40 bytes long.
Data: < > B0 C8 8A 0D DB 01 00 00 F0 F3 8A 0D DB 01 00 00
{69} normal block at 0x000001DB0D8AD3F0, 16 bytes long.
Data: < > > 80 EA 3E 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DB0D8ACF40, 16 bytes long.
Data: <@ > > 40 E9 3E 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DB0D8AD3A0, 16 bytes long.
Data: < W; > F8 57 3B 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DB0D8AD2B0, 16 bytes long.
Data: < W; > D8 57 3B 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DB0D8AD760, 16 bytes long.
Data: <P ; > 50 04 3B 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DB0D8ACC70, 16 bytes long.
Data: <0 ; > 30 04 3B 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DB0D8ACBD0, 16 bytes long.
Data: < ; > E0 02 3B 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DB0D8AD170, 16 bytes long.
Data: < ; > 10 04 3B 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DB0D8AD120, 16 bytes long.
Data: <p ; > 70 04 3B 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DB0D8ACE00, 16 bytes long.
Data: < 9 > 18 C0 39 84 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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